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Chemistry

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Also known as: 27321-96-6, 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]ethanol, 30788-35-3, Schembl16788226, Dtxsid20927104, 2-(cholest-5-en-3-yloxy)ethanol
Molecular Formula
C29H50O2
Molecular Weight
430.7  g/mol
InChI Key
NPYXBHZQVNRAOF-UHFFFAOYSA-N

Aqualose
1 2D Structure

Aqualose

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
2.1.2 InChI
InChI=1S/C29H50O2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3
2.1.3 InChI Key
NPYXBHZQVNRAOF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCO)C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 27321-96-6

2. 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]ethanol

3. 30788-35-3

4. Schembl16788226

5. Dtxsid20927104

6. 2-(cholest-5-en-3-yloxy)ethanol

7. Cl-4494

8. Nsc226875

9. Akos024434643

10. Nsc-226875

11. Poly(oxy-1,2-ethanediyl), .alpha.-(3.beta.)-cholest-5-en-3-yl-.omega.-hydroxy-

12. 2-[(cholest-5-en-3-yl)oxy]ethan-1-ol

13. 131175-15-0

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 430.7 g/mol
Molecular Formula C29H50O2
XLogP38.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass430.381080833 g/mol
Monoisotopic Mass430.381080833 g/mol
Topological Polar Surface Area29.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity639
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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